GENERAL INFO

Title: 000274719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23ClFN5O4S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2306.41694189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6759 -10.1762 -0.1004 10.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.8516 -206.9868 -200.0234 38.8859 9.4259 -7.1761

JOB |

Energies

Energy Value Units
SCF Done: -2306.41683514 Eh
Zero-point correction 0.412942 Eh
Thermal correction to Energy 0.444726 Eh
Thermal correction to Enthalpy 0.445671 Eh
Thermal correction to Gibbs Free Energy 0.345657 Eh
Sum of electronic and zero-point Energies -2306.003893 Eh
Sum of electronic and thermal Energies -2305.972109 Eh
Sum of electronic and thermal Enthalpies -2305.971165 Eh
Sum of electronic and thermal Free Energies -2306.071178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1286 9.1644 -2.6073 10.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.6591 -199.0968 -197.5724 -24.1098 2.6875 -2.4690

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